2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C24H24N5+ — CID 7382947

IUPAC2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc(Cn2nnnc2[C@H](c2ccccc2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H23N5/c1-3-9-19(10-4-1)17-29-24(25-26-27-29)23(21-12-5-2-6-13-21)28-16-15-20-11-7-8-14-22(20)18-28/h1-14,23H,15-18H2/p+1/t23-/m0/s1
InChIKeyLPJCTDCOQKMALX-QHCPKHFHSA-O
MW382.49 g/mol
LogP2.45
Rot. Bonds5

About 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7382947) has the molecular formula C24H24N5+ and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7382947
Molecular FormulaC24H24N5+
Molecular Weight382.49 g/mol
Exact Mass382.20
IUPAC Name2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc(Cn2nnnc2[C@H](c2ccccc2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H23N5/c1-3-9-19(10-4-1)17-29-24(25-26-27-29)23(21-12-5-2-6-13-21)28-16-15-20-11-7-8-14-22(20)18-28/h1-14,23H,15-18H2/p+1/t23-/m0/s1
InChIKeyLPJCTDCOQKMALX-QHCPKHFHSA-O
XLogP2.45
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383032
2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383012
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382983
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 6985812
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140876
1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7396337
2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985814

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7382947) is 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is c1ccc(Cn2nnnc2[C@H](c2ccccc2)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is LPJCTDCOQKMALX-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H23N5/c1-3-9-19(10-4-1)17-29-24(25-26-27-29)23(21-12-5-2-6-13-21)28-16-15-20-11-7-8-14-22(20)18-28/h1-14,23H,15-18H2/p+1/t23-/m0/s1.
What are the key properties of 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 382.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7382947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).